Wilfortrine

Catalog Number	ACM37239488
CAS Number	37239-48-8
Structure
Synonyms	8α-Acetoxy-2-O-deacetyl-8-deoxo-2-O-(3-furanylcarbonyl)-26-hydroxyevonimine
Molecular Weight	873.8
InChI	InChI=1S/C41H47NO20/c1-19(43)54-18-40-32(58-22(4)46)28(56-20(2)44)27-30(57-21(3)45)41(40)39(8,52)31(29(33(40)59-23(5)47)60-34(48)24-12-15-53-16-24)61-36(50)37(6,51)13-11-26-25(10-9-14-42-26)35(49)55-17-38(27,7)62-41/h9-10,12,14-16,27-33,51-52H,11,13,17-18H2,1-8H3/t27-,28-,29+,30-,31+,32-,33+,37?,38+,39?,40-,41+/m1/s1
InChI Key	JOKOHWLSQAZHFX-FYBNDBPCSA-N
Melting Point	237.5-238.0 °C
Purity	90%+
Complexity	1840
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	10
Exact Mass	873.26914289
Heavy Atom Count	62
Hydrogen Bond Acceptor Count	21
Hydrogen Bond Donor Count	2
Isomeric SMILES	CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14C([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC(=O)C(CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)O)(C)O)OC(=O)C)OC(=O)C)OC(=O)C
Monoisotopic Mass	873.26914289
PhysicalState	Powder
Rotatable Bond Count	14
Topological Polar Surface Area	286 Ų

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